3-[2,4-dibromo-6-fluoro-3-(trifluoromethyl)anilino]propane-1,2-diol

C10H9Br2F4NO2 — CID 168597422

IUPAC3-[2,4-dibromo-6-fluoro-3-(trifluoromethyl)anilino]propane-1,2-diol
SMILESOCC(O)CNc1c(F)cc(Br)c(C(F)(F)F)c1Br
InChIInChI=1S/C10H9Br2F4NO2/c11-5-1-6(13)9(17-2-4(19)3-18)8(12)7(5)10(14,15)16/h1,4,17-19H,2-3H2
InChIKeyBZNLLKQTSKSBGJ-UHFFFAOYSA-N
MW410.99 g/mol
LogP3.13
Rot. Bonds4

About 3-[2,4-dibromo-6-fluoro-3-(trifluoromethyl)anilino]propane-1,2-diol

3-[2,4-dibromo-6-fluoro-3-(trifluoromethyl)anilino]propane-1,2-diol (PubChem CID 168597422) has the molecular formula C10H9Br2F4NO2 and a molecular weight of 410.99 g/mol. Its IUPAC name is 3-[2,4-dibromo-6-fluoro-3-(trifluoromethyl)anilino]propane-1,2-diol.

Molecular Properties

Compound Name3-[2,4-dibromo-6-fluoro-3-(trifluoromethyl)anilino]propane-1,2-diol
PubChem CID168597422
Molecular FormulaC10H9Br2F4NO2
Molecular Weight410.99 g/mol
Exact Mass408.89
IUPAC Name3-[2,4-dibromo-6-fluoro-3-(trifluoromethyl)anilino]propane-1,2-diol
SMILESOCC(O)CNc1c(F)cc(Br)c(C(F)(F)F)c1Br
InChIInChI=1S/C10H9Br2F4NO2/c11-5-1-6(13)9(17-2-4(19)3-18)8(12)7(5)10(14,15)16/h1,4,17-19H,2-3H2
InChIKeyBZNLLKQTSKSBGJ-UHFFFAOYSA-N
XLogP3.13
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.99
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-bromo-4-(difluoromethyl)-6-fluoroanilino]propane-1,2-diol
CID 168595660
3-(2,6-difluoro-4-hydroxyanilino)propane-1,2-diol
CID 168594723
3-[2-bromo-4,5-bis(trifluoromethyl)anilino]propane-1,2-diol
CID 168595054
(2S)-3-(2,4,6-tribromoanilino)propane-1,2-diol
CID 61142582
(2S)-3-(5-bromo-2,4-difluoroanilino)propane-1,2-diol
CID 102853500
1-(2-bromo-3,4,6-trifluoroanilino)-3-chloropropan-2-ol
CID 168640617
(2S)-3-[3-bromo-5-(trifluoromethyl)anilino]propane-1,2-diol
CID 65490427
3-(2-bromo-4,6-dichloroanilino)propane-1,2-diol
CID 168593328
3-(4-bromo-2-fluoroanilino)propane-1,2-diol
CID 76891707
3-[2-bromo-4-(trifluoromethylsulfanyl)anilino]propane-1,2-diol
CID 168596436
3-(3,4,6-trifluoro-2-nitroanilino)propane-1,2-diol
CID 168594296
1-(6-bromo-2-chloro-3,4-difluoroanilino)-3-chloropropan-2-ol
CID 168637029

Frequently Asked Questions

What is the IUPAC name of 3-[2,4-dibromo-6-fluoro-3-(trifluoromethyl)anilino]propane-1,2-diol?
The IUPAC name of 3-[2,4-dibromo-6-fluoro-3-(trifluoromethyl)anilino]propane-1,2-diol (CID 168597422) is 3-[2,4-dibromo-6-fluoro-3-(trifluoromethyl)anilino]propane-1,2-diol.
What is the SMILES notation for 3-[2,4-dibromo-6-fluoro-3-(trifluoromethyl)anilino]propane-1,2-diol?
The canonical SMILES for 3-[2,4-dibromo-6-fluoro-3-(trifluoromethyl)anilino]propane-1,2-diol is OCC(O)CNc1c(F)cc(Br)c(C(F)(F)F)c1Br.
What is the InChIKey of 3-[2,4-dibromo-6-fluoro-3-(trifluoromethyl)anilino]propane-1,2-diol?
The InChIKey is BZNLLKQTSKSBGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Br2F4NO2/c11-5-1-6(13)9(17-2-4(19)3-18)8(12)7(5)10(14,15)16/h1,4,17-19H,2-3H2.
What are the key properties of 3-[2,4-dibromo-6-fluoro-3-(trifluoromethyl)anilino]propane-1,2-diol?
3-[2,4-dibromo-6-fluoro-3-(trifluoromethyl)anilino]propane-1,2-diol has a molecular weight of 410.99 g/mol, XLogP of 3.13, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,4-dibromo-6-fluoro-3-(trifluoromethyl)anilino]propane-1,2-diol is sourced from PubChem (CID 168597422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).